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Merge pull request #79 from Exabyte-io/feat/SOF-7298
SOF-7298: non-collinear magnetization context provider
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270
src/context/providers/NonCollinearMagnetizationContextProvider.js
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,270 @@ | ||
| import { JSONSchemaFormDataProvider, MaterialContextMixin } from "@mat3ra/code/dist/js/context"; | ||
| import { Made } from "@mat3ra/made"; | ||
| import lodash from "lodash"; | ||
| import { mix } from "mixwith"; | ||
|
|
||
| export class NonCollinearMagnetizationContextProvider extends mix(JSONSchemaFormDataProvider).with( | ||
| MaterialContextMixin, | ||
| ) { | ||
| static Material = Made.Material; | ||
|
|
||
| constructor(config) { | ||
| super(config); | ||
| this.isStartingMagnetization = lodash.get(this.data, "isStartingMagnetization", true); | ||
| this.isConstrainedMagnetization = lodash.get( | ||
| this.data, | ||
| "isConstrainedMagnetization", | ||
| false, | ||
| ); | ||
| this.isExistingChargeDensity = lodash.get(this.data, "isExistingChargeDensity", false); | ||
| this.isArbitrarySpinDirection = lodash.get(this.data, "isArbitrarySpinDirection", false); | ||
| this.isFixedMagnetization = lodash.get(this.data, "isFixedMagnetization", false); | ||
| this.constrainedMagnetization = lodash.get(this.data, "constrainedMagnetization", {}); | ||
| } | ||
|
|
||
| get uniqueElementsWithLabels() { | ||
| const elementsWithLabelsArray = this.material?.Basis?.elementsWithLabelsArray || []; | ||
| return [...new Set(elementsWithLabelsArray)]; | ||
| } | ||
|
|
||
| get defaultData() { | ||
| const startingMagnetization = this.uniqueElementsWithLabels.map((element, index) => { | ||
| return { | ||
| index: index + 1, | ||
| atomicSpecies: element, | ||
| value: 0.0, | ||
| }; | ||
| }); | ||
|
|
||
| const spinAngles = this.uniqueElementsWithLabels.map((element, index) => { | ||
| return { | ||
| index: index + 1, | ||
| atomicSpecies: element, | ||
| angle1: 0.0, | ||
| angle2: 0.0, | ||
| }; | ||
| }); | ||
|
|
||
| return { | ||
| isExistingChargeDensity: false, | ||
| isStartingMagnetization: true, | ||
| isConstrainedMagnetization: false, | ||
| isArbitrarySpinAngle: false, | ||
| isFixedMagnetization: false, | ||
| lforcet: true, | ||
| spinAngles, | ||
| startingMagnetization, | ||
| constrainedMagnetization: { | ||
| lambda: 0.0, | ||
| constrainType: "atomic direction", | ||
| }, | ||
| fixedMagnetization: { | ||
| x: 0.0, | ||
| y: 0.0, | ||
| z: 0.0, | ||
| }, | ||
| }; | ||
| } | ||
|
|
||
| get uiSchemaStyled() { | ||
| return { | ||
| isExistingChargeDensity: {}, | ||
| lforcet: { | ||
| "ui:readonly": !this.isExistingChargeDensity, | ||
| "ui:widget": "radio", | ||
| "ui:options": { | ||
| inline: true, | ||
| }, | ||
| }, | ||
| isArbitrarySpinDirection: {}, | ||
| spinAngles: { | ||
| items: { | ||
| atomicSpecies: { | ||
| ...this.defaultFieldStyles, | ||
| "ui:readonly": true, | ||
| }, | ||
| angle1: this.defaultFieldStyles, | ||
| angle2: this.defaultFieldStyles, | ||
| }, | ||
| "ui:readonly": !this.isArbitrarySpinDirection, | ||
| "ui:options": { | ||
| addable: false, | ||
| orderable: false, | ||
| removable: false, | ||
| }, | ||
| }, | ||
| isStartingMagnetization: {}, | ||
| startingMagnetization: { | ||
| items: { | ||
| atomicSpecies: { | ||
| ...this.defaultFieldStyles, | ||
| "ui:readonly": true, | ||
| }, | ||
| value: { | ||
| "ui:classNames": "col-xs-6", | ||
| }, | ||
| }, | ||
| "ui:readonly": !this.isStartingMagnetization, | ||
| "ui:options": { | ||
| addable: false, | ||
| orderable: false, | ||
| removable: false, | ||
| }, | ||
| }, | ||
| isConstrainedMagnetization: {}, | ||
| constrainedMagnetization: { | ||
| constrainType: this.defaultFieldStyles, | ||
| lambda: this.defaultFieldStyles, | ||
| "ui:readonly": !this.isConstrainedMagnetization, | ||
| }, | ||
| isFixedMagnetization: { | ||
| "ui:readonly": !( | ||
| this.isConstrainedMagnetization && | ||
| this.constrainedMagnetization?.constrainType === "total" | ||
| ), | ||
| }, | ||
| fixedMagnetization: { | ||
| x: this.defaultFieldStyles, | ||
| y: this.defaultFieldStyles, | ||
| z: this.defaultFieldStyles, | ||
| "ui:readonly": !( | ||
| this.isFixedMagnetization && | ||
| this.isConstrainedMagnetization && | ||
| this.constrainedMagnetization?.constrainType === "total" | ||
| ), | ||
| }, | ||
| }; | ||
| } | ||
|
|
||
| get jsonSchema() { | ||
| return { | ||
| $schema: "http://json-schema.org/draft-07/schema#", | ||
| title: "", | ||
| description: | ||
| "Set initial parameters for non-collinear spin magnetic (SOC) calculation.", | ||
| type: "object", | ||
| properties: { | ||
| isStartingMagnetization: { | ||
| type: "boolean", | ||
| title: "Set starting magnetization", | ||
| default: true, | ||
| }, | ||
| startingMagnetization: { | ||
| type: "array", | ||
| minItems: this.uniqueElementsWithLabels.length, | ||
| maxItems: this.uniqueElementsWithLabels.length, | ||
| items: { | ||
| type: "object", | ||
| properties: { | ||
| atomicSpecies: { | ||
| type: "string", | ||
| title: "Atomic species", | ||
| }, | ||
| value: { | ||
| type: "number", | ||
| title: "Starting magnetization", | ||
| default: 0.0, | ||
| minimum: -1.0, | ||
| maximum: 1.0, | ||
| }, | ||
| }, | ||
| }, | ||
| }, | ||
| isExistingChargeDensity: { | ||
| type: "boolean", | ||
| title: "Start calculation from existing charge density", | ||
| default: false, | ||
| }, | ||
| lforcet: { | ||
| title: "Set lforcet to", | ||
| type: "boolean", | ||
| oneOf: [ | ||
| { const: true, title: "True" }, | ||
| { const: false, title: "False" }, | ||
| ], | ||
| }, | ||
| isArbitrarySpinDirection: { | ||
| type: "boolean", | ||
| title: "Set spin directions", | ||
| default: false, | ||
| }, | ||
| spinAngles: { | ||
| type: "array", | ||
| minItems: this.uniqueElementsWithLabels.length, | ||
| maxItems: this.uniqueElementsWithLabels.length, | ||
| items: { | ||
| type: "object", | ||
| properties: { | ||
| atomicSpecies: { | ||
| type: "string", | ||
| title: "Atomic species", | ||
| }, | ||
| angle1: { | ||
| type: "number", | ||
| title: "Angle1 (deg)", | ||
| default: 0.0, | ||
| }, | ||
| angle2: { | ||
| type: "number", | ||
| title: "Angle2 (deg)", | ||
| default: 0.0, | ||
| }, | ||
| }, | ||
| }, | ||
| }, | ||
| isConstrainedMagnetization: { | ||
| type: "boolean", | ||
| title: "Set constrained magnetization", | ||
| default: false, | ||
| }, | ||
| constrainedMagnetization: { | ||
| type: "object", | ||
| properties: { | ||
| constrainType: { | ||
| type: "string", | ||
| title: "Constrain type", | ||
| enum: [ | ||
| "none", | ||
| "total", | ||
| "atomic", | ||
| "total direction", | ||
| "atomic direction", | ||
| ], | ||
| default: "atomic direction", | ||
| }, | ||
| lambda: { | ||
| type: "number", | ||
| title: "lambda", | ||
| default: 0.0, | ||
| }, | ||
| }, | ||
| }, | ||
| isFixedMagnetization: { | ||
| type: "boolean", | ||
| title: "Set Fixed magnetization (only applicable to constrained magnetization of 'total' type)", | ||
| default: true, | ||
| }, | ||
| fixedMagnetization: { | ||
| type: "object", | ||
| properties: { | ||
| x: { | ||
| type: "number", | ||
| title: "X-component", | ||
| default: 0.0, | ||
| }, | ||
| y: { | ||
| type: "number", | ||
| title: "Y-component", | ||
| default: 0.0, | ||
| }, | ||
| z: { | ||
| type: "number", | ||
| title: "Z-component", | ||
| default: 0.0, | ||
| }, | ||
| }, | ||
| }, | ||
| }, | ||
| }; | ||
| } | ||
| } |
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